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All results from a given calculation for HBS (hydrogen boron sulfide)

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-423.159670
Energy at 298.15K 
HF Energy-422.840597
Nuclear repulsion energy31.656767
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2829 2720        
2 Σ 1181 1136        
3 Π 713 685        
3 Π 713 685        

Unscaled Zero Point Vibrational Energy (zpe) 2717.8 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2612.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVQZ
B
0.63262

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.115
H2 0.000 0.000 -2.287
S3 0.000 0.000 0.491

Atom - Atom Distances (Å)
  B1 H2 S3
B11.17231.6063
H21.17232.7786
S31.60632.7786

picture of hydrogen boron sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability